MMsINC Database Search


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MMsINC code: MMs01363247

Type: Neutral
Formula: C₁₈H₂₃ClN₃O₃S₂+

SMILES:

Clc1sc(S(=O)(=O)Nc2ccc(cc2)C(=O)N(C)C2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C18H22ClN3O3S2/c1-21-11-9-15(10-12-21)22(2)18(23)13-3-5-14(6-4-13)20-27(24,25)17-8-7-16(19)26-17/h3-8,15,20H,9-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6846 kcal/mol

Physical Properties
Molecular Weight: 428.985 g/mol	logS: -4.5233	SlogP: 1.9514	Reactive groups: 0

Topological Properties
Globularity: 0.0721795	Sterimol/B1: 3.70926	Sterimol/B2: 4.31423	Sterimol/B3: 4.9162
Sterimol/B4: 5.17663	Sterimol/L: 18.2121

Surface and Volume Properties
Accessible surface: 665.441	Positive charged surface: 394.608	Negative charged surface: 270.833	Volume: 381
Hydrophobic surface: 505.294	Hydrophilic surface: 160.147

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01363248
ENAMINE-ZINC03309977